Compound Detail

CHEMBL4743779

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Cc1ccc(C)c(Cn2c(C(O)c3ccncc3)nc3ccc(-c4cnn(C)c4)cc32)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4743779
Phase	Preclinical
Structure Type	MOL
InChI Key	RZGFWGNCSYUEPR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

423.5

MW (Da)

4.58

ALogP

HBA

HBD

68.8

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 3 meas. best 7.89

IC50 2 meas. best 6.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tumor necrosis factor CHEMBL1825	Kd	7.89	7.89	13.0	3
Tumor necrosis factor CHEMBL4984	IC50	6.9	6.9	125.0	1
Tumor necrosis factor CHEMBL1825	IC50	6.7	6.7	202.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tumor necrosis factor	Kd	=	13.0	nM	7.89	Binding affinity to human TNF measured after 2 hrs by surface plasmon resonance	33226222
Tumor necrosis factor	Kd	=	13.0	nM	7.89	Inhibition of human TNF-alpha assessed as dissociation constant incubated for 5 ...	34214508
Tumor necrosis factor	Kd	=	13.0	nM	7.89	Binding affinity to human TNF-alpha assessed as dissociation constant by SPR ass...	36760737
Tumor necrosis factor	IC50	=	125.0	nM	6.9	Inhibition of mouse TNF-alpha in mouse L929 cells incubated for 18 hrs by CellTi...	34214508
Tumor necrosis factor	IC50	=	202.0	nM	6.7	Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduc...	33261314

PubMed	DOI	Target Context	# Activities
36760737	10.1039/d2md00212d	Tumor necrosis factor	3
34214508	10.1016/j.bmcl.2021.128229	Tumor necrosis factor	2
33261314	10.1021/acs.jmedchem.0c01732	Tumor necrosis factor	1
33226222	10.1021/acs.jmedchem.0c01608	Tumor necrosis factor	1

Data from ChEMBL 36 via Core Engine